LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000404596 secs
mass		* 1.0

velocity	all create 3.0 87287

pair_style	python 2.5
pair_coeff	* * py_pot.LJCutMelt lj

# generate tabulated potential from python variant
pair_write      1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard

pair_style      table linear 2000
pair_coeff      1 1 lj_1_1.table LJ
WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all nve

thermo		50
run		250
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3   -6.7733629            0   -2.2744879   -3.7032813 
      50     1.675395   -4.7945736            0   -2.2821094    5.6620623 
     100    1.6503067   -4.7558145            0   -2.2809733    5.8055967 
     150    1.6595852   -4.7697199            0   -2.2809644    5.7837898 
     200    1.6371471   -4.7363942            0   -2.2812874     5.924977 
     250    1.6315623   -4.7278268            0   -2.2810951    5.9807196 
Loop time of 0.285577 on 4 procs for 250 steps with 4000 atoms

Performance: 378181.086 tau/day, 875.419 timesteps/s
96.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.2111     | 0.21779    | 0.22447    |   1.0 | 76.26
Neigh   | 0.024165   | 0.024465   | 0.0247     |   0.1 |  8.57
Comm    | 0.03147    | 0.038356   | 0.044902   |   2.5 | 13.43
Output  | 0.00016117 | 0.00022227 | 0.00040102 |   0.0 |  0.08
Modify  | 0.0037565  | 0.0038704  | 0.0040345  |   0.2 |  1.36
Other   |            | 0.0008699  |            |       |  0.30

Nlocal:    1000 ave 1010 max 981 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:    2703 ave 2715 max 2688 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs:    37915.2 ave 39191 max 36151 min
Histogram: 1 0 0 0 0 1 0 1 0 1

Total # of neighbors = 151661
Ave neighs/atom = 37.9153
Neighbor list builds = 12
Dangerous builds not checked

shell rm lj_1_1.table

Total wall time: 0:00:00
